9EA1

Crystal structure of PrnB in complex with 7-Cl-Trp and cyanide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-16
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	142.503, 122.615, 66.983
Unit cell angles	90.00, 94.53, 90.00

Refinement procedure

Resolution	46.410 - 2.290
R-factor	0.1872
Rwork	0.185
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.074
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.290	6.240	2.300
Rmerge	0.207	0.089	0.997
Rmeas	0.227	0.096	1.144
Rpim	0.091	0.036	0.551
Number of reflections	50486	2602	2341
<I/σ(I)>	4.3
Completeness [%]	99.2	99.9	92.7
Redundancy	5.9	7	3.8
CC(1/2)	0.992	0.992	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	0.1 M Bis-Tris (pH 5.5) and 3.0 M sodium chloride